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Surface Magnetism of Fe(001), Co(001) and Ni(001)

The Augmented Space Formalism coupled with Recursion method and Density Functional Theory based Tight-Binding Linear Muffin-Tin Orbitals have been applied for a first principles calculation of surface electronic and magnetic properties of body centered cubic Fe(001) and face centered cubic Co(001) and Ni(001). Nine atomic layers have been studied to see the trend of change in these properties from surface into the bulk. Surface magnetic moment has been found to be higher than that of the bulk and in different layers below, magnetic moments show Friedel oscillations in agreement with other studies. Work functions of these systems have been found to agree with experimental values. We propose this real space technique to be suitable for the study of localized physical properties like surface layers and it is also suitable for the study rough surfaces and interfaces.

preprint2014arXivOpen access
Priyadarshini ParidaBiplab GanguliAbhijit Mookerjee
cond-mat.mtrl-sci
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Priyadarshini ParidaBiplab GanguliAbhijit Mookerjee

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